(3S)-4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-1,4-diazepan-2-one

C12H23N3O3S — CID 146139686

IUPAC(3S)-4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-1,4-diazepan-2-one
SMILESCC[C@H]1C(=O)NCCCN1CCN1CCCS1(=O)=O
InChIInChI=1S/C12H23N3O3S/c1-2-11-12(16)13-5-3-6-14(11)8-9-15-7-4-10-19(15,17)18/h11H,2-10H2,1H3,(H,13,16)/t11-/m0/s1
InChIKeyVVAWJXQMKJSJBV-NSHDSACASA-N
MW289.40 g/mol
LogP-0.38
Rot. Bonds4

About (3S)-4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-1,4-diazepan-2-one

(3S)-4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-1,4-diazepan-2-one (PubChem CID 146139686) has the molecular formula C12H23N3O3S and a molecular weight of 289.40 g/mol. Its IUPAC name is (3S)-4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3S)-4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-1,4-diazepan-2-one
PubChem CID146139686
Molecular FormulaC12H23N3O3S
Molecular Weight289.40 g/mol
Exact Mass289.15
IUPAC Name(3S)-4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-1,4-diazepan-2-one
SMILESCC[C@H]1C(=O)NCCCN1CCN1CCCS1(=O)=O
InChIInChI=1S/C12H23N3O3S/c1-2-11-12(16)13-5-3-6-14(11)8-9-15-7-4-10-19(15,17)18/h11H,2-10H2,1H3,(H,13,16)/t11-/m0/s1
InChIKeyVVAWJXQMKJSJBV-NSHDSACASA-N
XLogP-0.38
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-1,4-diazepan-2-one?
The IUPAC name of (3S)-4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-1,4-diazepan-2-one (CID 146139686) is (3S)-4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-1,4-diazepan-2-one.
What is the SMILES notation for (3S)-4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-1,4-diazepan-2-one?
The canonical SMILES for (3S)-4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-1,4-diazepan-2-one is CC[C@H]1C(=O)NCCCN1CCN1CCCS1(=O)=O.
What is the InChIKey of (3S)-4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-1,4-diazepan-2-one?
The InChIKey is VVAWJXQMKJSJBV-NSHDSACASA-N. The full InChI is InChI=1S/C12H23N3O3S/c1-2-11-12(16)13-5-3-6-14(11)8-9-15-7-4-10-19(15,17)18/h11H,2-10H2,1H3,(H,13,16)/t11-/m0/s1.
What are the key properties of (3S)-4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-1,4-diazepan-2-one?
(3S)-4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-1,4-diazepan-2-one has a molecular weight of 289.40 g/mol, XLogP of -0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-1,4-diazepan-2-one is sourced from PubChem (CID 146139686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).